MMsINC Database Search


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MMsINC code: MMs00806005

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(OCC=C)cc1

InChI:

InChI=1/C16H13Cl2NO2/c1-2-9-21-13-6-4-12(5-7-13)19-16(20)14-8-3-11(17)10-15(14)18/h2-8,10H,1,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3041 kcal/mol

Physical Properties
Molecular Weight: 322.191 g/mol	logS: -5.37006	SlogP: 4.8105	Reactive groups: 0

Topological Properties
Globularity: 0.0127011	Sterimol/B1: 2.58592	Sterimol/B2: 3.1117	Sterimol/B3: 3.87315
Sterimol/B4: 5.43786	Sterimol/L: 19.6555

Surface and Volume Properties
Accessible surface: 556.386	Positive charged surface: 248.89	Negative charged surface: 307.496	Volume: 287
Hydrophobic surface: 462.03	Hydrophilic surface: 94.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.